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Ethene, 1,1-dichloro-

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas0.6 ± 0.5kcal/molReviewManion, 2002derived from recommended «DELTA»fHliquid° and «DELTA»vapH°; DRB
Deltafgas0.53 ± 0.33kcal/molCcrMansson, Ringner, et al., 1971ALS

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-5.8 ± 0.5kcal/molReviewManion, 2002weighted average of several measurements; DRB
Deltafliquid-5.81 ± 0.33kcal/molCcrMansson, Ringner, et al., 1971ALS
Deltafliquid-6.0 ± 0.3kcal/molCcbSinke and Stull, 1958ALS
Quantity Value Units Method Reference Comment
Deltacliquid-261.94 ± 0.33kcal/molCcrMansson, Ringner, et al., 1971ALS
Deltacliquid-261.93kcal/molCcbSinke and Stull, 1958ALS
Quantity Value Units Method Reference Comment
liquid48.169cal/mol*KN/AHildenbrand, McDonald, et al., 1959DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
26.599298.15Hildenbrand, McDonald, et al., 1959T = 13 to 290 K.; DH

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil304.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil304.55KN/AKovac, Svoboda, et al., 1985Uncertainty assigned by TRC = 0.2 K; TRC
Tboil304.7KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Ttriple150.59KN/AHildenbrand, McDonald, et al., 1959, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Deltavap6.391kcal/molN/AMajer and Svoboda, 1985 
Deltavap6.39 ± 0.02kcal/molReviewManion, 2002derived from vapor pressure data of Hildebranld, Kramer, et al., 1959 plus a correction for non-ideality; DRB
Deltavap6.33 ± 0.02kcal/molCMansson, Ringner, et al., 1971ALS
Deltavap6.328 ± 0.020kcal/molVHildenbrand, McDonald, et al., 1959ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.248304.7N/AMajer and Svoboda, 1985 
6.3279298.15N/AHildenbrand, McDonald, et al., 1959P = 80.03 kPa; DH
6.79260.AStephenson and Malanowski, 1987Based on data from 245. - 305. K. See also Hildenbrand and McDonald, 1959 and Dykyj, 1970.; AC

Entropy of vaporization

DeltavapS (cal/mol*K) Temperature (K) Reference Comment
21.22298.15Hildenbrand, McDonald, et al., 1959P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
244.79 - 305.74.10211104.726-35.403Hildenbrand, McDonald, et al., 1959Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.557150.59Hildenbrand, McDonald, et al., 1959DH
1.56150.9Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
10.34150.59Hildenbrand, McDonald, et al., 1959DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Ethane, 1,1,1-trichloro- = Ethene, 1,1-dichloro- + Hydrogen chloride

By formula: C2H3Cl3 = C2H2Cl2 + HCl

Quantity Value Units Method Reference Comment
Deltar13.6kcal/molEqkLevanova, Bushneva, et al., 1979liquid phase
Deltar11.7kcal/molEqkLevanova, Bushneva, et al., 1979gas phase
Deltar13.61 ± 0.50kcal/molEqkLevanova, Treger, et al., 1975liquid phase; solvent: Nitrobenzene; Flow reactor at 50°C

Ethane, 1,1,2-trichloro- = Ethene, 1,1-dichloro- + Hydrogen chloride

By formula: C2H3Cl3 = C2H2Cl2 + HCl

Quantity Value Units Method Reference Comment
Deltar12.3kcal/molEqkLevanova, Bushneva, et al., 1979gas phase
Deltar15.6kcal/molEqkLevanova, Bushneva, et al., 1979liquid phase

Ethene, 1,1-dichloro- + Hydrogen chloride = Ethane, 1,1,1-trichloro-

By formula: C2H2Cl2 + HCl = C2H3Cl3

Quantity Value Units Method Reference Comment
Deltar-13.06 ± 0.20kcal/molEqkHu, Sinke, et al., 1972gas phase; Heat of halogenation at 348-399 K

Ethene, 1,1-dichloro- = Ethylene, 1,2-dichloro-, (Z)-

By formula: C2H2Cl2 = C2H2Cl2

Quantity Value Units Method Reference Comment
Deltar-1.32kcal/molEqkRozhnov, Levanova, et al., 1974liquid phase; solvent: Dichloromethylene; GC

Ethene, 1,1-dichloro- = Ethylene, 1,2-dichloro-, (E)-

By formula: C2H2Cl2 = C2H2Cl2

Quantity Value Units Method Reference Comment
Deltar-0.84kcal/molEqkRozhnov, Levanova, et al., 1974liquid phase; solvent: Dichloroethylene; GC

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty


Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center, 1990.
NIST MS number 114911

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Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C2nu     Symmetry Number sigma = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH2 s-str 3035  D 3035 W gas 3035 VS p liq. l4 solution
a1 2 CC str 1627  C 1627 VS gas 1616 VS p liq.
a1 3 CH2 scis 1400  C 1400 M gas 1391 M p liq.
a1 4 CCl2 s-str 603  C 603 VS gas 601 VS p liq.
a1 5 CCl2 scis 299  C 299 W gas 299 S p liq.
a2 6 Torsion 686  D  ia 686 M dp liq.
b1 7 CH2 a-str 3130  D 3130 W gas 3130 S dp liq. l4 solution
b1 8 CH2 rock 1095  C 1095 VS gas 1088 VW liq.
b1 9 CCl2 a-str 800  B 800 VS gas 788 M dp liq.
b1 10 CCl2 rock 372  C 372 M gas 375 S dp liq.
b2 11 CH2 wag 875  B 875 S gas 874 W liq.
b2 12 CCl2 wag 460  B 460 S gas 458 M dp liq.

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
iaInactive
pPolarized
dpDepolarized
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Manion, 2002
Manion, J.A., Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons, J. Phys. Chem. Ref. Data, 2002, 31, 1, 123-172, https://doi.org/10.1063/1.1420703 . [all data]

Mansson, Ringner, et al., 1971
Mansson, M.; Ringner, B.; Sunner, S., The enthalpies of combustion and formation of some simple chloroalkanes and chloralkenes 1,1,1-trichloroethane and 1,1-dichloroethene, J. Chem. Thermodyn., 1971, 3, 547-551. [all data]

Sinke and Stull, 1958
Sinke, G.C.; Stull, D.R., Heats of combustion of some organic compounds containing chlorine, J. Phys. Chem., 1958, 62, 397-401. [all data]

Hildenbrand, McDonald, et al., 1959
Hildenbrand, d.L.; McDonald, R.A.; Kramer, W.R.; Stull, D.R., Thermodynamic and spectroscopic study of vinylidene chloride. I. Thermodynamic properties of the solid, liquid, and ideal gas, J. Chem. Phys., 1959, 30, 930-934. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Kovac, Svoboda, et al., 1985
Kovac, A.; Svoboda, J.; Ondrus, I., Vapor-liquid equilibrium of some binary systems containing 1,1-dichloroethylene, Chem. Zvesti, 1985, 39, 6, 729. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Hildenbrand, McDonald, et al., 1959, 2
Hildenbrand, D.L.; McDonald, R.A.; Kramer, W.R.; Stull, D.R., Thermodyn. and spectroscopic study of vinylidene chloride. I. Thermodyn. properties of the solid, liquid, and ideal gas, J. Chem. Phys., 1959, 30, 930-4. [all data]

Hildebranld, Kramer, et al., 1959
Hildebranld, D.L.; Kramer, W.K.; McDonald, R.A.; Stull, D.R., Thermodynamic and Spectroscopic Study of Vinylidene Chloride. I. Thermodynamic Properties of the Solid, Liquid, and Ideal Gas, J. Chem. Phys., 1959, 30, 4, 930, https://doi.org/10.1063/1.1730128 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Hildenbrand and McDonald, 1959
Hildenbrand, D.L.; McDonald, R.A., The Heat of Vaporization and Vapor Pressure of Carbon Tetrachloride; The Entropy from Calorimetric Data., J. Phys. Chem., 1959, 63, 9, 1521-1522, https://doi.org/10.1021/j150579a053 . [all data]

Dykyj, 1970
Dykyj, J., Petrochemica, 1970, 10, 2, 51. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Levanova, Bushneva, et al., 1979
Levanova, s.V.; Bushneva, I.I.; Rodova, R.M.; Rozhnov, A.M.; Treger, Yu.A.; Aprelkin, A.S., Thermodynamic stability of chloroethanes in dehydrochlorination reactions, J. Appl. Chem. USSR, 1979, 52, 1439-1442. [all data]

Levanova, Treger, et al., 1975
Levanova, S.V.; Treger, Yu.A.; Velichko, S.M.; Rozhnov, A.M.; Bshneva, L.I.; Talanov, A.I., Equilibrium of the vinylidene chloride-methylchloroform system, Zh. Prikl. Khim. (Leningrad), 1975, 42, 480-481. [all data]

Hu, Sinke, et al., 1972
Hu, A.T.; Sinke, G.C.; Mintz, M.J., The enthalpy of formation of 1,1,1-trichloroethane from enthalpy of combustion and equilibrium studies, J. Chem. Thermodyn., 1972, 4, 239-245. [all data]

Rozhnov, Levanova, et al., 1974
Rozhnov, A.M.; Levanova, S.V.; Dvornikova, G.A.; Sadovnikova, S.L., Equilibrium of isomerization of dichloroethylenes, J. Appl. Chem. USSR, 1974, 47, 667-669. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

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